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ID: ALA4554066
Max Phase: Preclinical
Molecular Formula: C18H19Br2N3O2
Molecular Weight: 469.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NCCCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
Standard InChI: InChI=1S/C18H19Br2N3O2/c1-12-4-6-15(7-5-12)21-8-2-3-17(24)23-22-11-13-9-14(19)10-16(20)18(13)25/h4-7,9-11,21,25H,2-3,8H2,1H3,(H,23,24)/b22-11+
Standard InChI Key: QUFJJRYXHHEURW-SSDVNMTOSA-N
Associated Targets(Human)
Serine/threonine-protein kinase TAO2 964 Activities
Mitogen-activated protein kinase kinase kinase 5 1965 Activities
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MAP kinase p38 1586 Activities
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Associated Targets(non-human)
Serine/threonine-protein kinase TAO2 71 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 469.18 | Molecular Weight (Monoisotopic): 466.9844 | AlogP: 4.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 73.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.99 | CX Basic pKa: 5.43 | CX LogP: 4.39 | CX LogD: 3.98 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.32 | Np Likeness Score: -1.48 |
References
| 1. Piala AT, Akella R, Potts MB, Dudics-Giagnocavo SA, He H, Wei S, White MA, Posner BA, Goldsmith EJ.. (2016) Discovery of novel TAOK2 inhibitor scaffolds from high-throughput screening., 26 (16): [PMID:27426302] [10.1016/j.bmcl.2016.07.016] |
Source
Source(1):